I suspect this is a bug, so I have filed an issue on redmine:
http://redmine.gromacs.org/issues/784
In a previous issue (http://redmine.gromacs.org/issues/544), the "-chainsep
interactive" option did not work, but now it does. Conversely, "-chainsep ter"
(which should also work in this case) does not.
-Justin
Hsin-Lin Chiang wrote:
**> Please post a diff of the two topologies (the one that failed and
the one that
> worked).
>
> -Justin
I use diff bash commend on the two top file and save to log file.
The different was long but they both have three inter-disulfide bond
There are 3973 lines in different log file.
I'm not sure if I can post all here.
Do we have another way to discuss?
Sincerely yours,
Hsin-Lin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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